6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde

C10H9NO4 — CID 59397335

IUPAC6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde
SMILESO=CC1CCOc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9NO4/c12-6-7-3-4-15-10-2-1-8(11(13)14)5-9(7)10/h1-2,5-7H,3-4H2
InChIKeyDQRVBEXRTJYKEU-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.66
Rot. Bonds2

About 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde

6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde (PubChem CID 59397335) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde
PubChem CID59397335
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde
SMILESO=CC1CCOc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9NO4/c12-6-7-3-4-15-10-2-1-8(11(13)14)5-9(7)10/h1-2,5-7H,3-4H2
InChIKeyDQRVBEXRTJYKEU-UHFFFAOYSA-N
XLogP1.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde?
The IUPAC name of 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde (CID 59397335) is 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde.
What is the SMILES notation for 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde?
The canonical SMILES for 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde is O=CC1CCOc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde?
The InChIKey is DQRVBEXRTJYKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-6-7-3-4-15-10-2-1-8(11(13)14)5-9(7)10/h1-2,5-7H,3-4H2.
What are the key properties of 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde?
6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde has a molecular weight of 207.19 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde is sourced from PubChem (CID 59397335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).